[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate

C12H18O5 — CID 101167600

IUPAC[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate
SMILESCOCO[C@H]1CCC[C@]12C=CC(OC(C)=O)O2
InChIInChI=1S/C12H18O5/c1-9(13)16-11-5-7-12(17-11)6-3-4-10(12)15-8-14-2/h5,7,10-11H,3-4,6,8H2,1-2H3/t10-,11?,12-/m0/s1
InChIKeyDXTFJOJFEBQBHN-PRWSFJOGSA-N
MW242.27 g/mol
LogP1.37
Rot. Bonds4

About [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate

[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate (PubChem CID 101167600) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate
PubChem CID101167600
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate
SMILESCOCO[C@H]1CCC[C@]12C=CC(OC(C)=O)O2
InChIInChI=1S/C12H18O5/c1-9(13)16-11-5-7-12(17-11)6-3-4-10(12)15-8-14-2/h5,7,10-11H,3-4,6,8H2,1-2H3/t10-,11?,12-/m0/s1
InChIKeyDXTFJOJFEBQBHN-PRWSFJOGSA-N
XLogP1.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
The IUPAC name of [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate (CID 101167600) is [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate.
What is the SMILES notation for [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
The canonical SMILES for [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate is COCO[C@H]1CCC[C@]12C=CC(OC(C)=O)O2.
What is the InChIKey of [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
The InChIKey is DXTFJOJFEBQBHN-PRWSFJOGSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(13)16-11-5-7-12(17-11)6-3-4-10(12)15-8-14-2/h5,7,10-11H,3-4,6,8H2,1-2H3/t10-,11?,12-/m0/s1.
What are the key properties of [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate is sourced from PubChem (CID 101167600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).